野上田さん(中央大学M2, 現:同D1)の研究成果が、日本燃焼学会誌に掲載されました。
網羅的な反応経路探索と電子状態解析により、人工衛星や宇宙探索機用スラスタの燃料として活用が期待される「ハイパーゴリックイオン液体」に対するアニオン効果を検討しました。
Journal of the Combustion Society of Japan
ハイパーゴリックイオン液体の反応経路に対するアニオン電子状態の影響
野上田 光織, 黒木 菜保子, 森 寛敏*
日本燃焼学会誌 66, 217, 199–202 (2024.8.15).
DOI: 10.20619/jcombsj.2402
Hypergolic ionic liquids (HILs), spontaneous ignition upon contact with an oxidizer, are expected to be non-toxic rocket fuels replacing hydrazine. Designing and tuning ILs while understanding reaction mechanisms at the molecular level is mandatory for their applications. This study comprehensively explored a set of reactions for an anion [N(CN)2]– or [BH2(CN)2]–, reported to be a component of HILs, with HNO3 using the quantum chemical Artificial Force Induced Reaction (AFIR) method. For both cases, electrostatic interactions between HNO3 and anions via protons have triggered the reactions. However, the pathways after the formation of hydrogen-bonded complexes were found to be quite different from each other despite the similarity of the anion structures. Specifically, nucleophilic attack by NO3– was observed for [N(CN)2]–, but not for [BH2(CN)2]–. These differences were explained by the natural resonance theory (NRT); that is, the charge distributions of the anions governed the reaction pathways. A set of energy diagrams and electronic structure analyses is necessary to understand hypergolicity.